3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide

• ChemBase编号: 465576
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H30N4O5/c28-20(24-15-23(7-1-2-8-23)27-9-11-29-12-10-27)5-6-21-25-26-22(32-21)14-17-3-4-18-19(13-17)31-16-30-18/h3-4,13H,1-2,5-12,14-16H2,(H,24,28)
• InChIKey: QFHIGFWXSHYACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.055967
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7605687
• LogD (pH = 7.4): 0.75084656
• Log P: 0.97859913
• 摩尔折射率: 117.3624 cm^3
• 极化性: 45.227123 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.85
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 8